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Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of in aqueous solution
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10.1063/1.2751164
/content/aip/journal/jcp/127/4/10.1063/1.2751164
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/4/10.1063/1.2751164

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Perspective view of .

Image of FIG. 2.
FIG. 2.

Experimental spectra of and (inset) of NHase in water.

Image of FIG. 3.
FIG. 3.

Gas phase spectrum from TZP (solid line) and DZ (dashed line) basis sets. Individual excitations broadened with Gaussians with a bandwidth of .

Image of FIG. 4.
FIG. 4.

Spectrum of a single solute/solvent configuration (dashed line) compared with the gas phase spectrum (drawn line). Normalized spectra, broadened by gaussians with a bandwidth of .

Image of FIG. 5.
FIG. 5.

Comparison between uncorrected (solid line) and corrected (dashed line) spectrum for a single solute configuration.

Image of FIG. 6.
FIG. 6.

Experimental visible spectrum (solid line) reconstructed from Ref. 2 with three Gaussians. Computed spectrum (dashed line) of 25 solute/solvent configurations collected in 60 boxes and broaden with Gaussians with bandwidth of , and (dotted) the same, collected in 200 boxes without broadening.

Image of FIG. 7.
FIG. 7.

(Color online) Molecular orbitals 129, 131, and 132 of in water.

Image of FIG. 8.
FIG. 8.

Radial distributions of O (water, solid line) and H (water, dashed line) relative to S of obtained from 100 solute/solvent configurations.

Tables

Generic image for table
Table I.

Correction table for and excitations present in both the normal calculation and in the spin-flip calculation. Single solute/solvent configuration. For explanation of symbols, see text.

Generic image for table
Table II.

Major contributions of basis functions to the MOs involved in the (far) infrared transitions.

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/content/aip/journal/jcp/127/4/10.1063/1.2751164
2007-07-31
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Time-dependent density functional theory/discrete reaction field spectra of open shell systems: The visual spectrum of [FeIII(PyPepS)2]− in aqueous solution
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/4/10.1063/1.2751164
10.1063/1.2751164
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